相关论文: Electronic and magnetic properties of the BaTiO$_{…

Motivated by the puzzling report of the observation of a ferromagnetic insulating state in LaMnO$_3$/SrTiO$_3$ heterostructures, we calculate the electronic and magnetic state of LaMnO$_3$, coherently matched to a SrTiO$_3$ square substrate…

The electric and magnetic properties of (BaTiO$_3$)$_n$/(CaMnO$_3$)$_n$ short-period superlattices are studied by the first-principles calculations. The local electric polarizations in the CaMnO$_3$ layers are significant, comparable to…

Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…

In this paper we use density functional theory combined with dynamical mean-field theory (DFT+DMFT) to study interface effects between thin films of the correlated metal CaVO$_3$ and the two typical substrate materials SrTiO$_3$ and…

The electronic and magnetic properties of NdNiO$_3$ (NNO) thin films are very sensitive to epitaxial strain and to the proximity to ferromagnetic oxides. In this work, we investigate the structural, electronic, and magnetic properties of…

We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…

The emerging interest in two-dimensional electron gases (2DEGs), formed at interfaces between two insulating oxide perovskites poses crucial fundamental question in view of future electronic devices. In the framework of density-functional…

LaNiO$_{3}$-BaTiO$_{3}$ superlattices with different types of interfaces are studied from first-principles density-functional theory. It is revealed that the ferroelectricity in the superlattice with (NiO$_2$)$^-$/(BaO)$^0$ interfaces is…

The hole-doped NdNiO$_2$ layer deposited on the SrTiO$_{3}$ surface exhibits unconventional superconductivity. Here, we present a systematic study of the electronic and magnetic properties of the NdNiO$_2$ superconductor using the density…

Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…

Co/BaTiO$_3$(001) is one of the most interesting multiferroic heterostructures as it combines different ferroic phases, setting this way the fundamentals for innovative technical applications. Various theoretical approaches have been…

First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…

By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…

A number of intriguing properties emerge upon the formation of the epitaxial interface between the insulating oxides LaAlO3 and SrTiO3. These properties, which include a quasi two-dimensional conducting electron gas, low temperature…

We investigate the electronic, ferroelectric and magnetic properties of KTaO3/PbTiO3 interfaces by using conventional density functional theory (DFT) and advanced DFT such as hybrid functional HSE06. We show that doped holes in valence…

The experimental observation that vanadate superlattices (LaVO$_3$)$_m$/SrVO$_3$ show ferromagnetism up to room temperature [U.\ L\"uders {\it et al.}, Phys.\ Rev.\ B {\bf 80}, 241102R (2009)] is investigated by means of density functional…

By means of ab initio calculations the possibilities of switchable spin-polarized two-dimensional electron gas (2DEG) at the interface of antiferromagnetic and ferroelectric perovskites, i.e., LaMnO3/BaTiO3 superlattice, were investigated.…